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Chemical ID: 5581501
Chemical ID:
5581501
Name [?]:
5,7-dimethoxy-2-phenyl-chroman-4-one
SMILES [?]:
COc1cc2c(c(c1)OC)C(=O)CC(O2)c3ccccc3
InChi [?]:
InChI=1/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,18,20,17,21,8,4,13,16,3,11,14,7,5,6,12,2,9,15/E:(4,5)(6,7)/rA:21cCOCCCCCCOCCOCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;s13;s5s14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.96384 |
Area: | 464.036 |
Solvation: | -5.63706 |
Coulombic: | -29.2784 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 284.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.04 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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